6-fluoro-5-methoxy-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione

C13H17FN2OS — CID 55215304

IUPAC6-fluoro-5-methoxy-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione
SMILESCCC(C)(C)n1c(=S)[nH]c2cc(F)c(OC)cc21
InChIInChI=1S/C13H17FN2OS/c1-5-13(2,3)16-10-7-11(17-4)8(14)6-9(10)15-12(16)18/h6-7H,5H2,1-4H3,(H,15,18)
InChIKeyPKYBMEPAOLSQIP-UHFFFAOYSA-N
MW268.36 g/mol
LogP3.99
Rot. Bonds3

About 6-fluoro-5-methoxy-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione

6-fluoro-5-methoxy-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione (PubChem CID 55215304) has the molecular formula C13H17FN2OS and a molecular weight of 268.36 g/mol. Its IUPAC name is 6-fluoro-5-methoxy-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-fluoro-5-methoxy-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione
PubChem CID55215304
Molecular FormulaC13H17FN2OS
Molecular Weight268.36 g/mol
Exact Mass268.10
IUPAC Name6-fluoro-5-methoxy-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione
SMILESCCC(C)(C)n1c(=S)[nH]c2cc(F)c(OC)cc21
InChIInChI=1S/C13H17FN2OS/c1-5-13(2,3)16-10-7-11(17-4)8(14)6-9(10)15-12(16)18/h6-7H,5H2,1-4H3,(H,15,18)
InChIKeyPKYBMEPAOLSQIP-UHFFFAOYSA-N
XLogP3.99
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-methoxy-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-fluoro-5-methoxy-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione (CID 55215304) is 6-fluoro-5-methoxy-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-fluoro-5-methoxy-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-fluoro-5-methoxy-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione is CCC(C)(C)n1c(=S)[nH]c2cc(F)c(OC)cc21.
What is the InChIKey of 6-fluoro-5-methoxy-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione?
The InChIKey is PKYBMEPAOLSQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2OS/c1-5-13(2,3)16-10-7-11(17-4)8(14)6-9(10)15-12(16)18/h6-7H,5H2,1-4H3,(H,15,18).
What are the key properties of 6-fluoro-5-methoxy-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione?
6-fluoro-5-methoxy-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione has a molecular weight of 268.36 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-methoxy-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 55215304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).